./iterations/neb0_image06_iter3_OUTCAR.out output for 42: 3.3A-->1.3A 712(amd-3) Si-CH3H...HO-Si two dimer closed (TSS for CH3...OH)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.28 23:39:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.368 0.571 0.412- 31 1.10 32 1.10 8 1.87 7 1.88
2 0.363 0.459 0.557- 36 1.10 35 1.10 34 1.10 7 1.87
3 0.460 0.501 0.393- 37 1.09 39 1.09 38 1.10 8 1.87
4 0.623 0.622 0.351- 52 1.10 53 1.10 13 1.86 12 1.88
5 0.591 0.528 0.503- 56 1.10 57 1.10 55 1.10 12 1.86
6 0.636 0.728 0.505- 60 1.10 59 1.10 58 1.10 13 1.87
7 0.344 0.544 0.523- 18 1.65 17 1.66 2 1.87 1 1.88
8 0.429 0.581 0.408- 20 1.67 19 1.69 1 1.87 3 1.87
9 0.239 0.547 0.557- 43 1.49 42 1.50 18 1.64 25 1.74
10 0.197 0.460 0.699- 45 1.49 44 1.49 27 1.73 25 1.75
11 0.220 0.401 0.516- 47 1.49 46 1.49 26 1.72 25 1.76
12 0.580 0.559 0.388- 22 1.63 21 1.67 5 1.86 4 1.88
13 0.618 0.711 0.387- 24 1.66 23 1.68 4 1.86 6 1.87
14 0.574 0.435 0.248- 64 1.49 63 1.49 22 1.64 28 1.73
15 0.543 0.300 0.315- 66 1.49 65 1.49 30 1.72 28 1.76
16 0.642 0.331 0.317- 67 1.49 68 1.49 29 1.72 28 1.76
17 0.357 0.601 0.599- 33 0.98 7 1.66
18 0.289 0.542 0.516- 9 1.64 7 1.65
19 0.442 0.617 0.507- 40 0.97 8 1.69
20 0.442 0.633 0.324- 41 0.97 8 1.67
21 0.530 0.596 0.383- 54 0.97 12 1.67
22 0.581 0.495 0.321- 12 1.63 14 1.64
23 0.563 0.725 0.376- 61 0.97 13 1.68
24 0.645 0.760 0.318- 62 0.97 13 1.66
25 0.219 0.469 0.591- 9 1.74 10 1.75 11 1.76
26 0.214 0.422 0.406- 48 1.02 49 1.02 11 1.72
27 0.146 0.499 0.719- 50 1.02 51 1.02 10 1.73
28 0.587 0.357 0.291- 14 1.73 16 1.76 15 1.76
29 0.683 0.377 0.265- 69 1.02 70 1.02 16 1.72
30 0.519 0.257 0.228- 72 1.02 71 1.02 15 1.72
31 0.358 0.535 0.360- 1 1.10
32 0.352 0.619 0.395- 1 1.10
33 0.387 0.619 0.589- 17 0.98
34 0.354 0.420 0.508- 2 1.10
35 0.347 0.445 0.621- 2 1.10
36 0.400 0.458 0.567- 2 1.10
37 0.496 0.511 0.390- 3 1.09
38 0.451 0.477 0.330- 3 1.10
39 0.454 0.466 0.448- 3 1.09
40 0.473 0.631 0.513- 19 0.97
41 0.474 0.635 0.313- 20 0.97
42 0.237 0.591 0.637- 9 1.50
43 0.210 0.575 0.485- 9 1.49
44 0.190 0.387 0.713- 10 1.49
45 0.228 0.490 0.765- 10 1.49
46 0.263 0.364 0.522- 11 1.49
47 0.182 0.356 0.543- 11 1.49
48 0.241 0.437 0.370- 26 1.02
49 0.186 0.445 0.384- 26 1.02
50 0.146 0.549 0.734- 27 1.02
51 0.118 0.486 0.685- 27 1.02
52 0.657 0.604 0.370- 4 1.10
53 0.623 0.623 0.277- 4 1.10
54 0.532 0.644 0.378- 21 0.97
55 0.623 0.501 0.506- 5 1.10
56 0.565 0.492 0.524- 5 1.10
57 0.592 0.568 0.553- 5 1.10
58 0.631 0.780 0.523- 6 1.10
59 0.671 0.716 0.514- 6 1.10
60 0.617 0.697 0.552- 6 1.10
61 0.552 0.771 0.373- 23 0.97
62 0.663 0.796 0.343- 24 0.97
63 0.527 0.433 0.220- 14 1.49
64 0.604 0.451 0.171- 14 1.49
65 0.563 0.250 0.376- 15 1.49
66 0.507 0.338 0.358- 15 1.49
67 0.651 0.337 0.414- 16 1.49
68 0.645 0.260 0.288- 16 1.49
69 0.696 0.418 0.296- 29 1.02
70 0.686 0.380 0.198- 29 1.02
71 0.497 0.281 0.187- 30 1.02
72 0.537 0.222 0.194- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.367552180 0.570650680 0.412054490
0.363224340 0.458737790 0.557495720
0.460400510 0.500705610 0.393068760
0.623255490 0.622061110 0.350881010
0.591199580 0.527603870 0.503175480
0.635762020 0.727606200 0.504585350
0.344195180 0.543915470 0.522762830
0.429364300 0.581105230 0.407687170
0.238808770 0.546555000 0.557110300
0.196706260 0.460359540 0.698570740
0.219724130 0.400988420 0.516152850
0.580485920 0.559491350 0.388362540
0.617677880 0.710578750 0.387403990
0.574486940 0.434713810 0.248209570
0.543411930 0.300318740 0.314870510
0.641602310 0.331214220 0.316590590
0.357428450 0.600738130 0.598804930
0.289360400 0.542109550 0.515802410
0.442116490 0.616539320 0.506664520
0.442161000 0.633118710 0.324413210
0.530445090 0.596222030 0.382853370
0.580946410 0.495134190 0.321228680
0.562724360 0.725351820 0.375850440
0.645456520 0.759841990 0.317593470
0.219190960 0.468624630 0.591230500
0.213684890 0.422259280 0.405828830
0.146295210 0.499355340 0.718790710
0.587041740 0.356588310 0.291271360
0.682681030 0.377398010 0.265403360
0.519433370 0.257103080 0.227836920
0.357548150 0.534860140 0.359792160
0.351919200 0.618946250 0.395087890
0.387279110 0.619120370 0.589165390
0.354485200 0.420170830 0.508129260
0.347489590 0.444952480 0.621182250
0.399541870 0.457535210 0.567431740
0.495982280 0.510508100 0.389891810
0.450789340 0.476862420 0.330001340
0.454211660 0.465558920 0.447513450
0.472853360 0.630903300 0.512786800
0.473958040 0.635315030 0.313053400
0.237146720 0.590922380 0.637316460
0.210011810 0.574856690 0.485397610
0.190014510 0.387222760 0.712949860
0.228265410 0.489512420 0.764715310
0.263048570 0.364390660 0.521974690
0.182163550 0.356211010 0.542750100
0.240668100 0.436762270 0.369668470
0.185647930 0.445492280 0.383528150
0.145520400 0.548935080 0.733823870
0.118258250 0.485616710 0.685256340
0.656662080 0.603735320 0.369687430
0.622527730 0.622866320 0.277250150
0.532433310 0.644409060 0.378092910
0.623340130 0.501048500 0.505870110
0.565125890 0.492065300 0.523533010
0.592144640 0.568120920 0.552817710
0.630510100 0.780387130 0.522786370
0.671361050 0.716214890 0.513982870
0.616794390 0.697059080 0.552377410
0.552329970 0.771265850 0.372993680
0.663304380 0.795631090 0.342674550
0.526906690 0.432775580 0.219569810
0.603757030 0.450755590 0.170802160
0.563384090 0.249596190 0.375965200
0.506672520 0.338287100 0.358033070
0.650877670 0.337322600 0.414031190
0.645375610 0.259836370 0.288454620
0.695878880 0.418250220 0.295723920
0.685636420 0.380419320 0.198050080
0.497336040 0.280500430 0.186904950
0.536937000 0.221743910 0.193979470
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.36755218 0.57065068 0.41205449
0.36322434 0.45873779 0.55749572
0.46040051 0.50070561 0.39306876
0.62325549 0.62206111 0.35088101
0.59119958 0.52760387 0.50317548
0.63576202 0.72760620 0.50458535
0.34419518 0.54391547 0.52276283
0.42936430 0.58110523 0.40768717
0.23880877 0.54655500 0.55711030
0.19670626 0.46035954 0.69857074
0.21972413 0.40098842 0.51615285
0.58048592 0.55949135 0.38836254
0.61767788 0.71057875 0.38740399
0.57448694 0.43471381 0.24820957
0.54341193 0.30031874 0.31487051
0.64160231 0.33121422 0.31659059
0.35742845 0.60073813 0.59880493
0.28936040 0.54210955 0.51580241
0.44211649 0.61653932 0.50666452
0.44216100 0.63311871 0.32441321
0.53044509 0.59622203 0.38285337
0.58094641 0.49513419 0.32122868
0.56272436 0.72535182 0.37585044
0.64545652 0.75984199 0.31759347
0.21919096 0.46862463 0.59123050
0.21368489 0.42225928 0.40582883
0.14629521 0.49935534 0.71879071
0.58704174 0.35658831 0.29127136
0.68268103 0.37739801 0.26540336
0.51943337 0.25710308 0.22783692
0.35754815 0.53486014 0.35979216
0.35191920 0.61894625 0.39508789
0.38727911 0.61912037 0.58916539
0.35448520 0.42017083 0.50812926
0.34748959 0.44495248 0.62118225
0.39954187 0.45753521 0.56743174
0.49598228 0.51050810 0.38989181
0.45078934 0.47686242 0.33000134
0.45421166 0.46555892 0.44751345
0.47285336 0.63090330 0.51278680
0.47395804 0.63531503 0.31305340
0.23714672 0.59092238 0.63731646
0.21001181 0.57485669 0.48539761
0.19001451 0.38722276 0.71294986
0.22826541 0.48951242 0.76471531
0.26304857 0.36439066 0.52197469
0.18216355 0.35621101 0.54275010
0.24066810 0.43676227 0.36966847
0.18564793 0.44549228 0.38352815
0.14552040 0.54893508 0.73382387
0.11825825 0.48561671 0.68525634
0.65666208 0.60373532 0.36968743
0.62252773 0.62286632 0.27725015
0.53243331 0.64440906 0.37809291
0.62334013 0.50104850 0.50587011
0.56512589 0.49206530 0.52353301
0.59214464 0.56812092 0.55281771
0.63051010 0.78038713 0.52278637
0.67136105 0.71621489 0.51398287
0.61679439 0.69705908 0.55237741
0.55232997 0.77126585 0.37299368
0.66330438 0.79563109 0.34267455
0.52690669 0.43277558 0.21956981
0.60375703 0.45075559 0.17080216
0.56338409 0.24959619 0.37596520
0.50667252 0.33828710 0.35803307
0.65087767 0.33732260 0.41403119
0.64537561 0.25983637 0.28845462
0.69587888 0.41825022 0.29572392
0.68563642 0.38041932 0.19805008
0.49733604 0.28050043 0.18690495
0.53693700 0.22174391 0.19397947
position of ions in cartesian coordinates (Angst):
11.02656540 11.41301360 6.18081735
10.89673020 9.17475580 8.36243580
13.81201530 10.01411220 5.89603140
18.69766470 12.44122220 5.26321515
17.73598740 10.55207740 7.54763220
19.07286060 14.55212400 7.56878025
10.32585540 10.87830940 7.84144245
12.88092900 11.62210460 6.11530755
7.16426310 10.93110000 8.35665450
5.90118780 9.20719080 10.47856110
6.59172390 8.01976840 7.74229275
17.41457760 11.18982700 5.82543810
18.53033640 14.21157500 5.81105985
17.23460820 8.69427620 3.72314355
16.30235790 6.00637480 4.72305765
19.24806930 6.62428440 4.74885885
10.72285350 12.01476260 8.98207395
8.68081200 10.84219100 7.73703615
13.26349470 12.33078640 7.59996780
13.26483000 12.66237420 4.86619815
15.91335270 11.92444060 5.74280055
17.42839230 9.90268380 4.81843020
16.88173080 14.50703640 5.63775660
19.36369560 15.19683980 4.76390205
6.57572880 9.37249260 8.86845750
6.41054670 8.44518560 6.08743245
4.38885630 9.98710680 10.78186065
17.61125220 7.13176620 4.36907040
20.48043090 7.54796020 3.98105040
15.58300110 5.14206160 3.41755380
10.72644450 10.69720280 5.39688240
10.55757600 12.37892500 5.92631835
11.61837330 12.38240740 8.83748085
10.63455600 8.40341660 7.62193890
10.42468770 8.89904960 9.31773375
11.98625610 9.15070420 8.51147610
14.87946840 10.21016200 5.84837715
13.52368020 9.53724840 4.95002010
13.62634980 9.31117840 6.71270175
14.18560080 12.61806600 7.69180200
14.21874120 12.70630060 4.69580100
7.11440160 11.81844760 9.55974690
6.30035430 11.49713380 7.28096415
5.70043530 7.74445520 10.69424790
6.84796230 9.79024840 11.47072965
7.89145710 7.28781320 7.82962035
5.46490650 7.12422020 8.14125150
7.22004300 8.73524540 5.54502705
5.56943790 8.90984560 5.75292225
4.36561200 10.97870160 11.00735805
3.54774750 9.71233420 10.27884510
19.69986240 12.07470640 5.54531145
18.67583190 12.45732640 4.15875225
15.97299930 12.88818120 5.67139365
18.70020390 10.02097000 7.58805165
16.95377670 9.84130600 7.85299515
17.76433920 11.36241840 8.29226565
18.91530300 15.60774260 7.84179555
20.14083150 14.32429780 7.70974305
18.50383170 13.94118160 8.28566115
16.56989910 15.42531700 5.59490520
19.89913140 15.91262180 5.14011825
15.80720070 8.65551160 3.29354715
18.11271090 9.01511180 2.56203240
16.90152270 4.99192380 5.63947800
15.20017560 6.76574200 5.37049605
19.52633010 6.74645200 6.21046785
19.36126830 5.19672740 4.32681930
20.87636640 8.36500440 4.43585880
20.56909260 7.60838640 2.97075120
14.92008120 5.61000860 2.80357425
16.10811000 4.43487820 2.90969205
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2382
Maximum index for augmentation-charges 4253 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 322
total energy-change (2. order) : 0.1514227E+04 (-0.4354745E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -21855.51333213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32003515
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02229007
eigenvalues EBANDS = -1040.87802046
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1514.22678179 eV
energy without entropy = 1514.20449172 energy(sigma->0) = 1514.21935177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 428
total energy-change (2. order) :-0.1260419E+04 (-0.1181794E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -21855.51333213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32003515
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02905651
eigenvalues EBANDS = -2301.30400735
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 253.80756134 eV
energy without entropy = 253.77850483 energy(sigma->0) = 253.79787584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) :-0.6133280E+03 (-0.6099882E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -21855.51333213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32003515
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.01294551
eigenvalues EBANDS = -2914.61589119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.52043350 eV
energy without entropy = -359.53337901 energy(sigma->0) = -359.52474867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.7358960E+02 (-0.7332734E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -21855.51333213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32003515
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03336046
eigenvalues EBANDS = -2988.22590363
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.11003099 eV
energy without entropy = -433.14339145 energy(sigma->0) = -433.12115115
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.1679137E+01 (-0.1676098E+01)
number of electron 184.0000048 magnetization
augmentation part 8.2918329 magnetization
Broyden mixing:
rms(total) = 0.42601E+01 rms(broyden)= 0.42575E+01
rms(prec ) = 0.44197E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -21855.51333213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 424.32003515
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03361863
eigenvalues EBANDS = -2989.90529912
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78916831 eV
energy without entropy = -434.82278694 energy(sigma->0) = -434.80037452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) : 0.4588751E+02 (-0.1484039E+02)
number of electron 184.0000043 magnetization
augmentation part 6.4133401 magnetization
Broyden mixing:
rms(total) = 0.20805E+01 rms(broyden)= 0.20798E+01
rms(prec ) = 0.21183E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1537
1.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22280.50046049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.57162957
PAW double counting = 10122.50507513 -9977.01341339
entropy T*S EENTRO = 0.04296565
eigenvalues EBANDS = -2539.17501495
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90165591 eV
energy without entropy = -388.94462157 energy(sigma->0) = -388.91597780
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) : 0.3489633E+01 (-0.1252734E+01)
number of electron 184.0000043 magnetization
augmentation part 6.1154106 magnetization
Broyden mixing:
rms(total) = 0.10361E+01 rms(broyden)= 0.10359E+01
rms(prec ) = 0.10608E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
1.2922 1.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22421.36945459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.79642761
PAW double counting = 15048.50518418 -14903.75739681
entropy T*S EENTRO = 0.04602541
eigenvalues EBANDS = -2402.30037104
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.41202266 eV
energy without entropy = -385.45804807 energy(sigma->0) = -385.42736447
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1432926E+01 (-0.1859630E+00)
number of electron 184.0000043 magnetization
augmentation part 6.2127317 magnetization
Broyden mixing:
rms(total) = 0.41702E+00 rms(broyden)= 0.41699E+00
rms(prec ) = 0.43547E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
2.3213 1.0842 1.0842
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22493.42714881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.74794356
PAW double counting = 17263.22912683 -17118.69942742
entropy T*S EENTRO = 0.04540621
eigenvalues EBANDS = -2332.54255935
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97909642 eV
energy without entropy = -384.02450263 energy(sigma->0) = -383.99423183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.5625403E+00 (-0.5998778E-01)
number of electron 184.0000042 magnetization
augmentation part 6.1787382 magnetization
Broyden mixing:
rms(total) = 0.87480E-01 rms(broyden)= 0.87415E-01
rms(prec ) = 0.10736E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4304
2.2653 1.0491 1.0491 1.3581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22578.99208801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.09227085
PAW double counting = 18983.81662155 -18839.60647276
entropy T*S EENTRO = 0.04742139
eigenvalues EBANDS = -2250.44187171
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.41655612 eV
energy without entropy = -383.46397751 energy(sigma->0) = -383.43236325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 348
total energy-change (2. order) : 0.4762323E-01 (-0.9030571E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1692478 magnetization
Broyden mixing:
rms(total) = 0.66021E-01 rms(broyden)= 0.65978E-01
rms(prec ) = 0.82626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
2.2090 1.6170 1.0697 1.0697 0.7790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22600.26214152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.52871172
PAW double counting = 18984.85712417 -18840.57657786
entropy T*S EENTRO = 0.04949510
eigenvalues EBANDS = -2229.63310705
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36893289 eV
energy without entropy = -383.41842799 energy(sigma->0) = -383.38543125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.1691303E-01 (-0.8482339E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1697418 magnetization
Broyden mixing:
rms(total) = 0.66668E-01 rms(broyden)= 0.66497E-01
rms(prec ) = 0.80894E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3135
2.1514 2.1514 1.1325 1.1325 0.9402 0.3728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22613.62193458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.75529750
PAW double counting = 18980.09757222 -18835.76434388
entropy T*S EENTRO = 0.05056205
eigenvalues EBANDS = -2216.53673572
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35201985 eV
energy without entropy = -383.40258190 energy(sigma->0) = -383.36887387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.2336388E-01 (-0.3863227E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1702460 magnetization
Broyden mixing:
rms(total) = 0.44082E-01 rms(broyden)= 0.43920E-01
rms(prec ) = 0.56449E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2498
2.3126 2.3126 1.1339 1.1339 0.9596 0.4479 0.4479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22628.74543509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01665064
PAW double counting = 18977.86667457 -18833.48744628
entropy T*S EENTRO = 0.05087008
eigenvalues EBANDS = -2201.69753246
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32865598 eV
energy without entropy = -383.37952605 energy(sigma->0) = -383.34561267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) : 0.4364849E-02 (-0.5149565E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1687163 magnetization
Broyden mixing:
rms(total) = 0.36751E-01 rms(broyden)= 0.36552E-01
rms(prec ) = 0.47101E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2494
2.5925 2.5925 1.0928 1.0928 0.9749 0.9749 0.3374 0.3374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22637.64536083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.16477419
PAW double counting = 18975.18035147 -18830.78466439
entropy T*S EENTRO = 0.05354035
eigenvalues EBANDS = -2192.96049447
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32429113 eV
energy without entropy = -383.37783147 energy(sigma->0) = -383.34213791
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) : 0.4283280E-02 (-0.9312081E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1669487 magnetization
Broyden mixing:
rms(total) = 0.18652E-01 rms(broyden)= 0.18637E-01
rms(prec ) = 0.28032E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2949
3.1452 2.4920 1.0925 1.0771 1.0771 1.0374 1.0374 0.3475 0.3475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22650.00558437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.35401560
PAW double counting = 18965.35593676 -18820.94031110
entropy T*S EENTRO = 0.05508198
eigenvalues EBANDS = -2180.80670929
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32000785 eV
energy without entropy = -383.37508983 energy(sigma->0) = -383.33836851
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.6179791E-02 (-0.1247908E-02)
number of electron 184.0000042 magnetization
augmentation part 6.1639447 magnetization
Broyden mixing:
rms(total) = 0.17498E-01 rms(broyden)= 0.17427E-01
rms(prec ) = 0.23340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2995
3.3889 2.4796 1.3114 1.3114 1.0966 0.9791 0.9791 0.7575 0.3458 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22662.80814090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.50298639
PAW double counting = 18949.99759197 -18805.57295819
entropy T*S EENTRO = 0.05921913
eigenvalues EBANDS = -2168.17244861
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.32618764 eV
energy without entropy = -383.38540677 energy(sigma->0) = -383.34592735
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.8474748E-02 (-0.8013385E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1639918 magnetization
Broyden mixing:
rms(total) = 0.15233E-01 rms(broyden)= 0.15178E-01
rms(prec ) = 0.19754E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2321
3.4626 2.4814 1.3153 1.3153 1.0876 0.8970 0.8970 0.8266 0.5807 0.3448
0.3448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22670.61280066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.54990441
PAW double counting = 18935.84569448 -18791.41726521
entropy T*S EENTRO = 0.06483953
eigenvalues EBANDS = -2160.43259751
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33466239 eV
energy without entropy = -383.39950192 energy(sigma->0) = -383.35627556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 340
total energy-change (2. order) :-0.4014672E-02 (-0.2957470E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1640910 magnetization
Broyden mixing:
rms(total) = 0.12648E-01 rms(broyden)= 0.12618E-01
rms(prec ) = 0.16693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2701
3.5448 2.4725 1.5273 1.1043 1.1043 1.0886 1.0886 0.9228 0.8497 0.8497
0.3442 0.3442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22673.73442309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.56429106
PAW double counting = 18933.41163436 -18788.98158705
entropy T*S EENTRO = 0.06544213
eigenvalues EBANDS = -2157.33159703
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.33867706 eV
energy without entropy = -383.40411919 energy(sigma->0) = -383.36049110
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 292
total energy-change (2. order) :-0.5209186E-02 (-0.8882329E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1638408 magnetization
Broyden mixing:
rms(total) = 0.12081E-01 rms(broyden)= 0.12045E-01
rms(prec ) = 0.14794E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3137
4.0868 2.4994 1.5557 1.5557 1.1080 1.1080 1.0772 1.0772 0.8986 0.8986
0.5256 0.3436 0.3436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22676.89322710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57916586
PAW double counting = 18936.17251717 -18791.74141024
entropy T*S EENTRO = 0.06566202
eigenvalues EBANDS = -2154.19415651
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34388624 eV
energy without entropy = -383.40954826 energy(sigma->0) = -383.36577358
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.5996101E-02 (-0.3907754E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1635588 magnetization
Broyden mixing:
rms(total) = 0.12756E-01 rms(broyden)= 0.12707E-01
rms(prec ) = 0.14374E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2920
4.2298 2.4901 1.5491 1.5491 1.1303 1.1303 1.0750 1.0750 0.9893 0.9893
0.7066 0.3437 0.3437 0.4867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22680.58114407
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58774339
PAW double counting = 18931.12105054 -18786.68521612
entropy T*S EENTRO = 0.06469144
eigenvalues EBANDS = -2150.52457009
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.34988234 eV
energy without entropy = -383.41457379 energy(sigma->0) = -383.37144616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 324
total energy-change (2. order) :-0.1091355E-02 (-0.2605362E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1634272 magnetization
Broyden mixing:
rms(total) = 0.93402E-02 rms(broyden)= 0.93244E-02
rms(prec ) = 0.11303E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3914
5.4825 2.5997 2.3810 1.2251 1.2251 1.3122 1.0475 1.0475 1.0004 1.0004
0.6876 0.6876 0.3437 0.3437 0.4865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22680.88811771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59132352
PAW double counting = 18928.82696941 -18784.39095970
entropy T*S EENTRO = 0.06522367
eigenvalues EBANDS = -2150.22297544
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35097370 eV
energy without entropy = -383.41619736 energy(sigma->0) = -383.37271492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 300
total energy-change (2. order) :-0.7146889E-02 (-0.1041154E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1633741 magnetization
Broyden mixing:
rms(total) = 0.38091E-02 rms(broyden)= 0.37868E-02
rms(prec ) = 0.47504E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4079
6.0874 2.8072 2.4146 1.2015 1.2015 1.2581 1.0512 1.0512 0.9959 0.9959
0.8355 0.8355 0.6248 0.3437 0.3437 0.4783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22684.01262941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59695101
PAW double counting = 18927.38420027 -18782.94699894
entropy T*S EENTRO = 0.06522073
eigenvalues EBANDS = -2147.11242682
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.35812059 eV
energy without entropy = -383.42334132 energy(sigma->0) = -383.37986083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 332
total energy-change (2. order) :-0.3234109E-02 (-0.5955196E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1630105 magnetization
Broyden mixing:
rms(total) = 0.49703E-02 rms(broyden)= 0.49599E-02
rms(prec ) = 0.57482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
6.1034 2.8895 2.4184 1.4700 1.4700 1.0175 1.0175 1.2037 1.0522 1.0522
0.8593 0.8593 0.6229 0.6229 0.3437 0.3437 0.5042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22684.86613479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.59480376
PAW double counting = 18929.29321261 -18784.85645658
entropy T*S EENTRO = 0.06484270
eigenvalues EBANDS = -2146.25918497
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36135470 eV
energy without entropy = -383.42619739 energy(sigma->0) = -383.38296893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3674631E-02 (-0.1238298E-03)
number of electron 184.0000042 magnetization
augmentation part 6.1632125 magnetization
Broyden mixing:
rms(total) = 0.41226E-02 rms(broyden)= 0.41042E-02
rms(prec ) = 0.48603E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
6.8862 3.2650 2.3445 1.6482 1.6482 1.1551 1.1551 1.2304 1.0112 1.0112
0.8912 0.8912 0.8838 0.3437 0.3437 0.5814 0.5814 0.4974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22684.76885960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.58457506
PAW double counting = 18930.91895375 -18786.48191168
entropy T*S EENTRO = 0.06532737
eigenvalues EBANDS = -2146.35067680
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36502933 eV
energy without entropy = -383.43035670 energy(sigma->0) = -383.38680512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 308
total energy-change (2. order) :-0.3591451E-02 (-0.3608095E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1633593 magnetization
Broyden mixing:
rms(total) = 0.36266E-02 rms(broyden)= 0.36247E-02
rms(prec ) = 0.40684E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
7.0607 3.4667 2.3087 2.0905 1.2447 1.2447 1.3305 1.0992 0.9875 0.9875
0.9262 0.9262 0.8524 0.7431 0.6087 0.6087 0.3437 0.3437 0.4929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22685.46081277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57809324
PAW double counting = 18933.58018687 -18789.14197534
entropy T*S EENTRO = 0.06525961
eigenvalues EBANDS = -2145.65693496
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36862078 eV
energy without entropy = -383.43388039 energy(sigma->0) = -383.39037398
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 316
total energy-change (2. order) :-0.8835544E-03 (-0.2181940E-04)
number of electron 184.0000042 magnetization
augmentation part 6.1631832 magnetization
Broyden mixing:
rms(total) = 0.18764E-02 rms(broyden)= 0.18628E-02
rms(prec ) = 0.21716E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
7.5657 3.7121 2.3532 2.3532 1.2214 1.2214 1.3272 1.3272 1.1198 1.1198
0.9437 0.9437 0.9449 0.7273 0.6222 0.6222 0.3437 0.3437 0.6206 0.4976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22685.68679981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57798407
PAW double counting = 18934.90714915 -18790.46935863
entropy T*S EENTRO = 0.06510244
eigenvalues EBANDS = -2145.43114411
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.36950433 eV
energy without entropy = -383.43460677 energy(sigma->0) = -383.39120515
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 284
total energy-change (2. order) :-0.1113511E-02 (-0.7598801E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1630782 magnetization
Broyden mixing:
rms(total) = 0.13235E-02 rms(broyden)= 0.13223E-02
rms(prec ) = 0.15025E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5109
7.6978 4.1547 2.4993 2.4993 1.2357 1.2357 1.3230 1.3230 1.0970 1.0970
1.0962 0.9432 0.9432 0.8338 0.6118 0.6118 0.6714 0.6714 0.3437 0.3437
0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22685.78935582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57600232
PAW double counting = 18934.67948825 -18790.24179365
entropy T*S EENTRO = 0.06510033
eigenvalues EBANDS = -2145.32762185
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37061785 eV
energy without entropy = -383.43571818 energy(sigma->0) = -383.39231796
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 252
total energy-change (2. order) :-0.5172120E-03 (-0.2286982E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1630142 magnetization
Broyden mixing:
rms(total) = 0.59695E-03 rms(broyden)= 0.59449E-03
rms(prec ) = 0.71310E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5366
8.0141 4.3597 2.5369 2.5369 1.5727 1.5727 1.1809 1.1809 1.2212 1.0994
1.0994 0.8989 0.8989 0.9015 0.9015 0.6336 0.6336 0.6890 0.6890 0.3437
0.3437 0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22685.84492319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57543244
PAW double counting = 18934.59024457 -18790.15251151
entropy T*S EENTRO = 0.06509685
eigenvalues EBANDS = -2145.27203679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37113506 eV
energy without entropy = -383.43623190 energy(sigma->0) = -383.39283401
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3787839E-03 (-0.2351829E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1629744 magnetization
Broyden mixing:
rms(total) = 0.76934E-03 rms(broyden)= 0.76698E-03
rms(prec ) = 0.90390E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5954
8.3289 4.7823 2.6557 2.6557 2.2634 1.4413 1.4413 1.2055 1.2055 1.1743
0.9230 0.9230 1.0388 1.0388 0.9149 0.9149 0.6272 0.6272 0.3437 0.3437
0.6743 0.6743 0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22685.94479598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57527209
PAW double counting = 18934.20467350 -18789.76677072
entropy T*S EENTRO = 0.06503996
eigenvalues EBANDS = -2145.17249526
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37151384 eV
energy without entropy = -383.43655380 energy(sigma->0) = -383.39319383
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 220
total energy-change (2. order) :-0.3009913E-03 (-0.1966940E-05)
number of electron 184.0000042 magnetization
augmentation part 6.1630326 magnetization
Broyden mixing:
rms(total) = 0.50742E-03 rms(broyden)= 0.50708E-03
rms(prec ) = 0.58007E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5943
8.5005 5.1850 2.8385 2.5342 2.0993 1.4329 1.4329 1.1974 1.1974 1.2552
1.2552 0.8876 0.8876 0.9662 0.9662 0.9059 0.9059 0.6315 0.6315 0.6840
0.6840 0.3437 0.3437 0.4967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22685.95769672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57490032
PAW double counting = 18933.54135468 -18789.10328158
entropy T*S EENTRO = 0.06507621
eigenvalues EBANDS = -2145.15973030
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37181483 eV
energy without entropy = -383.43689104 energy(sigma->0) = -383.39350690
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.6232048E-04 (-0.4424013E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1630510 magnetization
Broyden mixing:
rms(total) = 0.21946E-03 rms(broyden)= 0.21810E-03
rms(prec ) = 0.25423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6233
8.5270 5.3780 3.0649 2.5115 1.9698 1.9698 1.5305 1.5305 1.1880 1.1880
1.1495 1.1495 1.0312 1.0312 0.9159 0.9159 0.8527 0.8527 0.6309 0.6309
0.3437 0.3437 0.6905 0.6905 0.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22685.94015356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57469908
PAW double counting = 18933.48090163 -18789.04288738
entropy T*S EENTRO = 0.06508170
eigenvalues EBANDS = -2145.17708119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37187715 eV
energy without entropy = -383.43695886 energy(sigma->0) = -383.39357105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 204
total energy-change (2. order) :-0.7145148E-04 (-0.5560209E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1630257 magnetization
Broyden mixing:
rms(total) = 0.28327E-03 rms(broyden)= 0.28215E-03
rms(prec ) = 0.31832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6369
8.5937 5.9024 3.2495 2.6359 2.1756 1.9369 1.5096 1.5096 1.1889 1.1889
1.1847 1.0760 1.0760 1.0720 0.9192 0.9192 0.9045 0.9045 0.3437 0.3437
0.6308 0.6308 0.8044 0.6804 0.6804 0.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22685.93522729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57492182
PAW double counting = 18933.42400929 -18788.98609315
entropy T*S EENTRO = 0.06509290
eigenvalues EBANDS = -2145.18221475
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37194860 eV
energy without entropy = -383.43704150 energy(sigma->0) = -383.39364624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2397357E-04 (-0.1487549E-06)
number of electron 184.0000042 magnetization
augmentation part 6.1630233 magnetization
Broyden mixing:
rms(total) = 0.25996E-03 rms(broyden)= 0.25992E-03
rms(prec ) = 0.28581E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6307
8.6435 6.0305 3.3868 2.5531 2.5002 1.5157 1.5157 1.1819 1.1819 1.2418
1.2418 1.3409 1.3409 1.0339 1.0339 0.9150 0.9150 0.9688 0.3437 0.3437
0.6303 0.6303 0.8329 0.8329 0.6883 0.6883 0.4968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22685.93930727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57483871
PAW double counting = 18933.39488447 -18788.95697235
entropy T*S EENTRO = 0.06509116
eigenvalues EBANDS = -2145.17806986
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37197258 eV
energy without entropy = -383.43706374 energy(sigma->0) = -383.39366963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 236
total energy-change (2. order) :-0.9979100E-05 (-0.4687239E-07)
number of electron 184.0000042 magnetization
augmentation part 6.1630233 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 16340.42585697
-Hartree energ DENC = -22685.93898141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.57477792
PAW double counting = 18933.41241496 -18788.97447954
entropy T*S EENTRO = 0.06509586
eigenvalues EBANDS = -2145.17837290
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.37198256 eV
energy without entropy = -383.43707841 energy(sigma->0) = -383.39368118
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.1270 2 -57.1629 3 -57.0498 4 -57.9852 5 -57.8899
6 -58.3144 7 -92.7967 8 -92.8496 9 -93.1845 10 -93.0357
11 -93.0085 12 -93.6350 13 -93.8933 14 -93.3761 15 -93.0459
16 -93.0449 17 -79.0310 18 -79.6946 19 -79.8011 20 -79.4402
21 -80.1819 22 -80.1405 23 -80.8468 24 -80.5753 25 -72.2247
26 -72.4174 27 -72.5786 28 -72.1152 29 -72.4628 30 -72.5311
31 -41.2342 32 -41.1571 33 -43.1567 34 -40.9901 35 -40.9658
36 -41.0128 37 -41.0128 38 -40.9802 39 -41.0075 40 -44.1722
41 -43.8371 42 -39.9355 43 -39.8520 44 -40.0403 45 -40.0252
46 -39.9458 47 -40.0235 48 -43.1057 49 -43.1244 50 -43.2441
51 -43.2575 52 -42.0802 53 -42.0171 54 -44.3600 55 -41.6794
56 -41.6280 57 -41.7267 58 -42.1254 59 -42.0945 60 -42.0787
61 -45.1332 62 -44.9857 63 -40.1425 64 -40.0927 65 -40.1125
66 -40.0715 67 -40.0077 68 -39.9667 69 -43.2366 70 -43.2063
71 -43.2133 72 -43.2355
E-fermi : -5.4235 XC(G=0): -1.0288 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3759 2.00000
2 -24.8973 2.00000
3 -24.7259 2.00000
4 -24.3069 2.00000
5 -24.1028 2.00000
6 -23.9152 2.00000
7 -23.7278 2.00000
8 -23.3207 2.00000
9 -20.7414 2.00000
10 -20.7285 2.00000
11 -20.5753 2.00000
12 -20.5569 2.00000
13 -19.7792 2.00000
14 -19.7657 2.00000
15 -17.6075 2.00000
16 -17.1340 2.00000
17 -16.7298 2.00000
18 -16.6719 2.00000
19 -16.1929 2.00000
20 -15.8805 2.00000
21 -14.1784 2.00000
22 -13.7538 2.00000
23 -13.5122 2.00000
24 -12.9959 2.00000
25 -12.9764 2.00000
26 -12.9371 2.00000
27 -12.7405 2.00000
28 -12.6296 2.00000
29 -12.2488 2.00000
30 -12.1575 2.00000
31 -11.6729 2.00000
32 -11.6622 2.00000
33 -11.6526 2.00000
34 -11.6189 2.00000
35 -11.5267 2.00000
36 -11.4322 2.00000
37 -10.9244 2.00000
38 -10.5661 2.00000
39 -10.4968 2.00000
40 -10.4271 2.00000
41 -10.2154 2.00000
42 -10.0882 2.00000
43 -9.8581 2.00000
44 -9.8108 2.00000
45 -9.7621 2.00000
46 -9.7260 2.00000
47 -9.6151 2.00000
48 -9.5331 2.00000
49 -9.4636 2.00000
50 -9.4558 2.00000
51 -9.2988 2.00000
52 -9.2093 2.00000
53 -9.1614 2.00000
54 -9.0634 2.00000
55 -8.9544 2.00000
56 -8.8733 2.00000
57 -8.7889 2.00000
58 -8.7824 2.00000
59 -8.6362 2.00000
60 -8.5784 2.00000
61 -8.5121 2.00000
62 -8.4907 2.00000
63 -8.3878 2.00000
64 -8.2621 2.00000
65 -8.2149 2.00000
66 -8.1880 2.00000
67 -8.0231 2.00000
68 -7.8537 2.00000
69 -7.7669 2.00000
70 -7.6212 2.00000
71 -7.5720 2.00000
72 -7.4876 2.00000
73 -7.4743 2.00000
74 -7.3750 2.00000
75 -7.3058 2.00000
76 -7.2332 2.00000
77 -7.2294 2.00000
78 -7.1787 2.00000
79 -7.0230 2.00000
80 -6.8493 2.00000
81 -6.7473 2.00000
82 -6.5410 2.00000
83 -6.4505 2.00000
84 -6.3977 2.00000
85 -6.2790 2.00000
86 -6.2415 2.00000
87 -6.1208 2.00001
88 -5.6533 2.06896
89 -5.6340 2.05951
90 -5.6189 2.04521
91 -5.5825 1.97759
92 -5.5454 1.84872
93 -1.0768 -0.00000
94 -0.5666 -0.00000
95 -0.4626 -0.00000
96 -0.3908 -0.00000
97 -0.3422 -0.00000
98 -0.2248 -0.00000
99 -0.1184 -0.00000
100 0.1163 0.00000
101 0.1586 0.00000
102 0.1713 0.00000
103 0.2109 0.00000
104 0.2914 0.00000
105 0.3488 0.00000
106 0.3914 0.00000
107 0.4041 0.00000
108 0.4687 0.00000
109 0.4812 0.00000
110 0.5079 0.00000
111 0.5629 0.00000
112 0.5775 0.00000
113 0.6292 0.00000
114 0.6576 0.00000
115 0.7167 0.00000
116 0.7329 0.00000
117 0.7598 0.00000
118 0.7745 0.00000
119 0.8182 0.00000
120 0.8852 0.00000
121 0.8871 0.00000
122 0.9289 0.00000
123 0.9510 0.00000
124 0.9568 0.00000
125 0.9970 0.00000
126 1.0296 0.00000
127 1.0692 0.00000
128 1.0711 0.00000
129 1.1042 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.152 13.499 0.001 -0.003 -0.001 -0.002 0.010 0.005
13.499 17.948 0.001 -0.004 -0.002 -0.003 0.013 0.006
0.001 0.001 -4.293 -0.002 0.001 8.400 0.004 -0.002
-0.003 -0.004 -0.002 -4.288 -0.002 0.004 8.391 0.004
-0.001 -0.002 0.001 -0.002 -4.286 -0.002 0.004 8.388
-0.002 -0.003 8.400 0.004 -0.002 -18.571 -0.008 0.004
0.010 0.013 0.004 8.391 0.004 -0.008 -18.554 -0.007
0.005 0.006 -0.002 0.004 8.388 0.004 -0.007 -18.549
total augmentation occupancy for first ion, spin component: 1
7.252 -3.072 0.058 -0.175 -0.116 0.008 -0.027 -0.018
-3.072 1.327 -0.042 0.141 0.087 -0.004 0.015 0.010
0.058 -0.042 1.591 -0.002 -0.000 0.139 0.005 -0.003
-0.175 0.141 -0.002 1.597 -0.007 0.005 0.129 0.003
-0.116 0.087 -0.000 -0.007 1.593 -0.003 0.003 0.125
0.008 -0.004 0.139 0.005 -0.003 0.012 0.001 -0.000
-0.027 0.015 0.005 0.129 0.003 0.001 0.011 0.001
-0.018 0.010 -0.003 0.003 0.125 -0.000 0.001 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 4665.69369 5724.44648 5950.27331 1643.41401 979.17967 -2196.33581
Hartree 6398.58296 7802.64084 8484.75761 1376.37121 807.86521 -2015.46660
E(xc) -723.24926 -724.07917 -725.32646 0.73567 0.39253 -0.18752
Local -12998.22192-15503.64298-16471.01402 -2992.55256 -1760.11351 4216.65486
n-local -65.83533 -63.22732 -66.86376 0.67062 0.51806 0.51399
augment 8.21241 9.73336 13.55313 -1.44700 -1.08299 -0.15452
Kinetic 2692.95869 2731.74092 2790.42320 -25.63118 -26.74454 -4.81920
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -9.0960184 -9.6251294 -11.4342451 1.5607764 0.0144338 0.2052035
in kB -1.6192705 -1.7134627 -2.0355209 0.2778489 0.0025695 0.0365303
external PRESSURE = -1.7894180 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.118E+03 -.326E+02 0.113E+03 -.117E+03 0.319E+02 -.110E+03 -.153E+01 0.611E+00 -.307E+01 0.226E-03 0.195E-03 -.229E-02
0.151E+01 0.155E+03 -.766E+02 -.260E+01 -.152E+03 0.757E+02 0.103E+01 -.301E+01 0.901E+00 0.394E-03 -.272E-02 0.658E-03
0.412E+02 0.136E+03 0.263E+02 -.421E+02 -.133E+03 -.258E+02 0.426E+00 -.286E+01 -.485E+00 0.129E-02 -.967E-03 -.664E-03
-.189E+03 -.193E+02 0.552E+02 0.186E+03 0.196E+02 -.531E+02 0.302E+01 -.230E+00 -.215E+01 0.234E-03 -.346E-03 -.237E-03
-.114E+03 0.563E+02 -.177E+03 0.113E+03 -.555E+02 0.175E+03 0.739E+00 -.812E+00 0.270E+01 0.448E-03 -.463E-03 -.751E-05
-.129E+03 -.971E+02 -.138E+03 0.128E+03 0.965E+02 0.135E+03 0.909E+00 0.669E+00 0.267E+01 0.202E-03 -.106E-03 0.497E-04
0.363E+02 0.262E+02 -.150E+01 -.324E+02 -.273E+02 0.137E+01 -.355E+01 0.121E+01 0.184E+00 -.140E-02 -.879E-03 -.535E-03
0.823E+02 0.111E+02 0.468E+02 -.826E+02 -.143E+02 -.479E+02 0.370E+00 0.327E+01 0.107E+01 0.153E-02 0.892E-04 -.836E-03
0.174E+03 -.140E+03 -.224E+02 -.176E+03 0.142E+03 0.232E+02 0.241E+01 -.212E+01 -.947E+00 -.148E-02 -.783E-03 0.195E-03
0.625E+02 0.707E+02 -.137E+03 -.621E+02 -.716E+02 0.140E+03 -.415E+00 0.921E+00 -.227E+01 -.576E-03 0.476E-04 -.186E-03
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-.136E+03 -.372E+01 -.465E+02 0.138E+03 0.505E+01 0.492E+02 -.214E+01 -.128E+01 -.279E+01 0.364E-03 -.700E-03 -.551E-03
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0.348E+02 0.138E+03 -.682E+02 -.364E+02 -.139E+03 0.701E+02 0.167E+01 0.101E+01 -.181E+01 0.423E-03 -.120E-03 -.107E-02
-.144E+03 0.157E+03 -.509E+02 0.145E+03 -.158E+03 0.517E+02 -.174E+01 0.103E+01 -.949E+00 -.592E-03 0.428E-03 -.431E-03
0.928E+02 -.203E+03 -.278E+03 -.119E+03 0.210E+03 0.305E+03 0.265E+02 -.731E+01 -.266E+02 -.384E-03 0.140E-02 0.189E-02
0.174E+03 -.655E+02 0.655E+02 -.175E+03 0.637E+02 -.798E+02 0.816E+00 0.175E+01 0.143E+02 -.415E-02 -.112E-02 -.367E-03
0.976E+01 -.177E+03 -.235E+03 -.394E+02 0.177E+03 0.255E+03 0.296E+02 -.537E+00 -.199E+02 0.261E-02 0.701E-03 0.849E-04
0.151E+03 -.233E+03 0.268E+03 -.182E+03 0.250E+03 -.284E+03 0.312E+02 -.168E+02 0.159E+02 0.149E-02 0.608E-03 -.148E-02
0.350E+02 -.578E+02 0.177E+02 -.625E+02 0.336E+02 -.162E+02 0.280E+02 0.239E+02 -.145E+01 0.106E-02 -.434E-03 -.548E-03
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0.787E+02 -.250E+03 0.338E+02 -.929E+02 0.220E+03 -.359E+02 0.142E+02 0.302E+02 0.215E+01 0.568E-03 0.105E-03 -.285E-03
-.228E+03 -.211E+03 0.190E+03 0.222E+03 0.199E+03 -.226E+03 0.610E+01 0.114E+02 0.358E+02 0.139E-03 -.946E-04 -.195E-03
0.132E+03 0.518E+02 -.533E+02 -.132E+03 -.528E+02 0.537E+02 -.737E+00 0.942E+00 -.412E+00 -.148E-02 -.595E-03 0.565E-04
0.145E+03 0.102E+03 0.161E+03 -.147E+03 -.117E+03 -.160E+03 0.120E+01 0.146E+02 -.156E+01 -.627E-03 -.386E-03 0.188E-03
0.195E+03 -.206E+02 -.108E+03 -.191E+03 0.116E+02 0.119E+03 -.412E+01 0.899E+01 -.112E+02 0.408E-04 -.211E-03 -.602E-04
-.659E+02 0.135E+03 0.335E+02 0.663E+02 -.136E+03 -.342E+02 -.510E+00 0.853E+00 0.639E+00 0.121E-03 -.607E-03 -.501E-03
-.254E+03 0.614E+02 0.565E+02 0.257E+03 -.729E+02 -.513E+02 -.344E+01 0.115E+02 -.515E+01 -.567E-03 -.368E-03 0.121E-03
0.732E+02 0.178E+03 0.790E+02 -.788E+02 -.183E+03 -.659E+02 0.562E+01 0.443E+01 -.131E+02 0.277E-03 0.811E-05 0.247E-03
0.418E+02 0.360E+02 0.705E+02 -.433E+02 -.393E+02 -.743E+02 0.147E+01 0.338E+01 0.376E+01 -.150E-03 -.338E-03 -.668E-03
0.543E+02 -.715E+02 0.390E+02 -.566E+02 0.762E+02 -.403E+02 0.226E+01 -.462E+01 0.126E+01 -.229E-03 0.458E-03 -.477E-03
-.584E+02 -.640E+02 -.351E+02 0.657E+02 0.672E+02 0.340E+02 -.737E+01 -.316E+01 0.103E+01 0.968E-03 0.516E-03 0.101E-03
0.155E+02 0.757E+02 0.284E+02 -.168E+02 -.795E+02 -.319E+02 0.127E+01 0.378E+01 0.357E+01 -.974E-04 -.661E-03 -.249E-03
0.201E+02 0.453E+02 -.704E+02 -.223E+02 -.467E+02 0.751E+02 0.228E+01 0.137E+01 -.467E+01 -.197E-03 -.497E-03 0.508E-03
-.492E+02 0.375E+02 -.334E+02 0.545E+02 -.376E+02 0.342E+02 -.531E+01 0.149E+00 -.768E+00 0.584E-03 -.438E-03 0.175E-03
-.295E+02 0.279E+02 0.100E+01 0.350E+02 -.270E+02 -.128E+01 -.554E+01 -.111E+01 0.288E+00 0.326E-03 -.138E-03 -.118E-03
0.291E+02 0.503E+02 0.643E+02 -.306E+02 -.527E+02 -.690E+02 0.135E+01 0.235E+01 0.465E+01 0.189E-03 -.241E-03 -.268E-03
0.959E+01 0.679E+02 -.433E+02 -.106E+02 -.716E+02 0.475E+02 0.874E+00 0.353E+01 -.406E+01 0.300E-03 -.304E-03 -.386E-04
-.782E+02 -.542E+02 -.502E+02 0.861E+02 0.567E+02 0.512E+02 -.783E+01 -.252E+01 -.959E+00 0.341E-03 0.684E-04 0.309E-04
-.582E+02 -.395E+02 0.599E+02 0.664E+02 0.399E+02 -.617E+02 -.811E+01 -.481E+00 0.163E+01 0.251E-03 0.257E-04 -.194E-03
0.268E+02 -.497E+02 -.381E+02 -.268E+02 0.515E+02 0.406E+02 0.442E-01 -.187E+01 -.245E+01 -.315E-03 -.104E-03 0.949E-04
0.544E+02 -.403E+02 0.319E+02 -.562E+02 0.415E+02 -.341E+02 0.178E+01 -.119E+01 0.224E+01 -.228E-03 -.128E-03 0.748E-06
0.230E+02 0.527E+02 -.278E+02 -.235E+02 -.557E+02 0.283E+02 0.420E+00 0.303E+01 -.496E+00 -.323E-04 0.116E-03 -.400E-04
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-.115E+02 0.554E+02 -.206E+01 0.141E+02 -.569E+02 0.225E+01 -.267E+01 0.152E+01 -.188E+00 -.241E-03 -.452E-04 -.164E-04
0.484E+02 0.504E+02 -.468E+01 -.507E+02 -.523E+02 0.547E+01 0.230E+01 0.189E+01 -.801E+00 0.321E-04 0.125E-03 -.185E-04
-.301E+02 -.282E+01 0.687E+02 0.358E+02 0.480E+01 -.726E+02 -.576E+01 -.197E+01 0.390E+01 -.273E-03 -.127E-03 0.560E-04
0.888E+02 -.222E+02 0.492E+02 -.948E+02 0.254E+02 -.516E+02 0.597E+01 -.320E+01 0.241E+01 0.455E-04 -.103E-03 0.818E-04
0.339E+02 -.794E+02 -.321E+02 -.341E+02 0.865E+02 0.339E+02 0.168E+00 -.700E+01 -.171E+01 -.174E-04 -.268E-03 -.586E-04
0.935E+02 0.173E+02 0.231E+02 -.995E+02 -.192E+02 -.266E+02 0.597E+01 0.199E+01 0.347E+01 0.202E-03 0.563E-04 0.804E-04
-.991E+02 0.153E+02 -.729E+01 0.104E+03 -.170E+02 0.857E+01 -.479E+01 0.177E+01 -.129E+01 0.311E-04 -.922E-04 -.281E-04
-.381E+02 -.872E+01 0.836E+02 0.380E+02 0.876E+01 -.889E+02 0.545E-01 -.457E-01 0.529E+01 0.235E-04 -.872E-04 -.854E-04
0.655E+01 -.954E+02 0.112E+02 -.587E+01 0.105E+03 -.118E+02 -.324E+00 -.834E+01 0.607E+00 0.119E-03 -.107E-03 -.816E-04
-.787E+02 0.382E+02 -.387E+02 0.833E+02 -.408E+02 0.389E+02 -.467E+01 0.263E+01 -.245E+00 0.116E-03 -.134E-03 -.139E-04
0.162E+02 0.520E+02 -.573E+02 -.200E+02 -.555E+02 0.589E+02 0.383E+01 0.351E+01 -.153E+01 0.818E-04 -.162E-03 0.217E-04
-.258E+02 -.294E+02 -.777E+02 0.260E+02 0.332E+02 0.814E+02 -.133E+00 -.389E+01 -.367E+01 0.995E-04 -.433E-04 0.684E-04
-.159E+02 -.770E+02 -.411E+02 0.151E+02 0.821E+02 0.425E+02 0.758E+00 -.511E+01 -.140E+01 0.336E-04 -.181E-05 0.177E-04
-.871E+02 -.605E+01 -.330E+02 0.923E+02 0.494E+01 0.338E+02 -.521E+01 0.111E+01 -.751E+00 0.335E-04 -.441E-04 0.150E-04
-.278E+00 0.610E+01 -.709E+02 -.249E+01 -.907E+01 0.745E+02 0.277E+01 0.296E+01 -.356E+01 0.554E-04 -.424E-04 0.283E-04
0.390E+02 -.124E+03 0.852E+01 -.419E+02 0.132E+03 -.895E+01 0.287E+01 -.778E+01 0.426E+00 0.109E-04 0.165E-03 -.446E-04
-.825E+02 -.963E+02 -.178E+02 0.871E+02 0.103E+03 0.208E+02 -.466E+01 -.618E+01 -.297E+01 0.554E-04 0.325E-04 0.356E-05
0.350E+02 0.102E+02 0.467E+02 -.380E+02 -.103E+02 -.477E+02 0.297E+01 0.374E-01 0.899E+00 0.182E-03 -.195E-03 -.175E-04
-.322E+02 -.457E+01 0.644E+02 0.340E+02 0.524E+01 -.668E+02 -.182E+01 -.662E+00 0.241E+01 0.287E-04 -.147E-03 0.859E-04
-.128E+02 0.541E+02 -.349E+02 0.139E+02 -.562E+02 0.368E+02 -.118E+01 0.211E+01 -.191E+01 -.356E-04 0.134E-03 -.212E-03
0.341E+02 0.194E+02 -.230E+02 -.365E+02 -.178E+02 0.244E+02 0.232E+01 -.159E+01 -.139E+01 0.232E-03 -.201E-03 -.207E-03
-.376E+02 0.242E+02 -.495E+02 0.382E+02 -.240E+02 0.525E+02 -.573E+00 -.224E+00 -.300E+01 -.671E-04 0.227E-04 -.174E-03
-.324E+02 0.598E+02 0.878E+01 0.327E+02 -.627E+02 -.962E+01 -.275E+00 0.294E+01 0.850E+00 -.128E-03 0.228E-03 -.142E-04
-.755E+02 -.483E+02 -.251E+02 0.784E+02 0.541E+02 0.284E+02 -.289E+01 -.575E+01 -.327E+01 -.184E-03 -.243E-03 -.981E-04
-.476E+02 0.590E+01 0.875E+02 0.482E+02 -.553E+01 -.947E+02 -.688E+00 -.376E+00 0.718E+01 -.136E-03 -.405E-04 0.245E-03
0.597E+02 -.475E+01 0.612E+02 -.645E+02 0.800E+01 -.655E+02 0.477E+01 -.326E+01 0.429E+01 0.421E-03 -.222E-03 0.304E-03
-.312E+02 0.779E+02 0.506E+02 0.349E+02 -.830E+02 -.542E+02 -.367E+01 0.509E+01 0.355E+01 -.207E-03 0.420E-03 0.259E-03
-----------------------------------------------------------------------------------------------
-.101E+03 -.632E+02 0.596E+01 -.711E-13 -.270E-12 -.782E-13 0.101E+03 0.632E+02 -.595E+01 0.316E-02 -.125E-01 -.800E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02657 11.41301 6.18082 0.017985 -0.047956 0.032791
10.89673 9.17476 8.36244 -0.064890 0.012396 -0.036021
13.81202 10.01411 5.89603 -0.397534 -0.147810 -0.018039
18.69766 12.44122 5.26322 0.093278 0.029085 0.010427
17.73599 10.55208 7.54763 0.023778 -0.000288 0.039346
19.07286 14.55212 7.56878 0.008821 0.007032 0.013136
10.32586 10.87831 7.84144 0.300473 0.083988 0.054158
12.88093 11.62210 6.11531 0.047047 0.008460 -0.036844
7.16426 10.93110 8.35665 0.213210 0.189021 -0.107502
5.90119 9.20719 10.47856 0.053480 -0.055866 0.103270
6.59172 8.01977 7.74229 0.045054 -0.093707 0.009310
17.41458 11.18983 5.82544 0.120396 0.053743 -0.028642
18.53034 14.21158 5.81106 -0.063738 -0.037491 0.000718
17.23461 8.69428 3.72314 0.063641 -0.087660 0.035016
16.30236 6.00637 4.72306 0.087963 0.099288 0.045413
19.24807 6.62428 4.74886 0.104130 0.050948 -0.094150
10.72285 12.01476 8.98207 -0.068676 -0.047594 -0.033993
8.68081 10.84219 7.73704 -0.353263 -0.030333 0.046519
13.26349 12.33079 7.59997 -0.105011 -0.022687 -0.040909
13.26483 12.66237 4.86620 -0.353345 0.024305 0.125450
15.91335 11.92444 5.74280 0.409144 -0.276708 0.060619
17.42839 9.90268 4.81843 -0.025392 0.047465 -0.002850
16.88173 14.50704 5.63776 0.027077 0.042365 0.009937
19.36370 15.19684 4.76390 0.023899 0.040698 -0.003487
6.57573 9.37249 8.86846 -0.031567 -0.064733 0.001528
6.41055 8.44519 6.08743 -0.038267 0.019192 -0.028782
4.38886 9.98711 10.78186 -0.021091 0.001468 -0.027483
17.61125 7.13177 4.36907 -0.115405 0.006314 -0.035302
20.48043 7.54796 3.98105 -0.043161 -0.017449 0.061009
15.58300 5.14206 3.41755 0.000612 0.029302 -0.007899
10.72644 10.69720 5.39688 0.011291 0.001503 -0.012049
10.55758 12.37893 5.92632 0.005240 0.022470 -0.011464
11.61837 12.38241 8.83748 0.009198 -0.006142 -0.012353
10.63456 8.40342 7.62194 0.014668 -0.010986 0.012348
10.42469 8.89905 9.31773 -0.002006 -0.012490 0.009611
11.98626 9.15070 8.51148 0.010093 -0.001204 -0.002422
14.87947 10.21016 5.84838 -0.055216 -0.123825 0.008626
13.52368 9.53725 4.95002 -0.093374 -0.114323 -0.053695
13.62635 9.31118 6.71270 -0.138630 -0.182303 0.118016
14.18560 12.61807 7.69180 0.060311 -0.053794 0.025218
14.21874 12.70630 4.69580 0.053651 -0.171361 -0.143657
7.11440 11.81845 9.55975 -0.007623 -0.019939 -0.010210
6.30035 11.49713 7.28096 -0.006886 -0.017516 0.008268
5.70044 7.74446 10.69425 0.003780 0.027363 -0.011167
6.84796 9.79025 11.47073 -0.006664 -0.001878 -0.025966
7.89146 7.28781 7.82962 -0.029323 0.022967 0.005002
5.46491 7.12422 8.14125 0.003092 0.027806 -0.006806
7.22004 8.73525 5.54503 0.013233 0.002142 -0.006576
5.56944 8.90985 5.75292 0.012732 -0.000564 0.000013
4.36561 10.97870 11.00736 0.002538 0.023748 0.006634
3.54775 9.71233 10.27885 -0.002365 -0.001156 0.003629
19.69986 12.07471 5.54531 0.010099 0.010557 -0.014659
18.67583 12.45733 4.15875 -0.003948 -0.004552 -0.009623
15.97300 12.88818 5.67139 0.356883 0.852270 0.006086
18.70020 10.02097 7.58805 -0.017766 0.007796 0.005600
16.95378 9.84131 7.85300 -0.018155 0.004727 -0.004948
17.76434 11.36242 8.29227 -0.007495 -0.001527 -0.007250
18.91530 15.60774 7.84180 -0.001008 -0.004704 -0.001747
20.14083 14.32430 7.70974 -0.006020 -0.001030 -0.001034
18.50383 13.94118 8.28566 0.000042 -0.000068 -0.002635
16.56990 15.42532 5.59491 0.003522 -0.018786 -0.000570
19.89913 15.91262 5.14012 -0.015843 -0.016494 -0.015902
15.80720 8.65551 3.29355 -0.031598 0.003889 -0.011643
18.11271 9.01511 2.56203 -0.004460 0.012572 -0.000833
16.90152 4.99192 5.63948 -0.014727 -0.019223 0.001354
15.20018 6.76574 5.37050 -0.047686 0.000571 0.008767
19.52633 6.74645 6.21047 0.001163 0.004221 0.026639
19.36127 5.19673 4.32682 -0.009048 -0.013924 0.005721
20.87637 8.36500 4.43586 -0.008940 0.000227 -0.005136
20.56909 7.60839 2.97075 -0.001381 -0.002891 0.000274
14.92008 5.61001 2.80357 -0.010499 -0.012252 -0.004392
16.10811 4.43488 2.90969 0.010478 -0.026684 -0.021818
-----------------------------------------------------------------------------------
total drift: -0.023458 -0.007697 0.004973
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.3719825574 eV
energy without entropy= -383.4370784126 energy(sigma->0) = -383.39368118
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.670 1.493 0.013 2.177
2 0.672 1.505 0.017 2.194
3 0.675 1.517 0.018 2.209
4 0.671 1.495 0.013 2.179
5 0.672 1.506 0.017 2.195
6 0.671 1.505 0.017 2.193
7 0.666 0.958 0.333 1.958
8 0.673 0.953 0.309 1.936
9 0.673 0.964 0.274 1.912
10 0.679 0.982 0.236 1.897
11 0.680 0.981 0.236 1.897
12 0.665 0.958 0.335 1.958
13 0.672 0.958 0.317 1.947
14 0.672 0.964 0.277 1.913
15 0.678 0.982 0.236 1.897
16 0.678 0.978 0.239 1.896
17 1.244 2.949 0.011 4.203
18 1.233 2.979 0.004 4.217
19 1.244 2.944 0.010 4.198
20 1.247 2.941 0.011 4.199
21 1.247 2.961 0.010 4.218
22 1.230 2.990 0.004 4.224
23 1.241 2.954 0.010 4.204
24 1.245 2.945 0.010 4.200
25 0.977 2.189 0.006 3.171
26 0.962 2.240 0.014 3.215
27 0.965 2.231 0.014 3.209
28 0.974 2.197 0.006 3.177
29 0.958 2.245 0.014 3.217
30 0.964 2.234 0.014 3.212
31 0.160 0.002 0.000 0.162
32 0.159 0.002 0.000 0.161
33 0.150 0.006 0.000 0.156
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.164
36 0.162 0.002 0.000 0.164
37 0.164 0.002 0.000 0.167
38 0.162 0.002 0.000 0.165
39 0.163 0.002 0.000 0.166
40 0.155 0.006 0.000 0.161
41 0.155 0.006 0.000 0.161
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.151 0.001 0.000 0.152
47 0.151 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.161 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.152 0.006 0.000 0.159
55 0.161 0.002 0.000 0.163
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.163
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.163
61 0.154 0.006 0.000 0.160
62 0.154 0.006 0.000 0.161
63 0.152 0.001 0.000 0.153
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.152 0.001 0.000 0.152
67 0.152 0.001 0.000 0.153
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.161 0.004 0.000 0.165
72 0.161 0.004 0.000 0.165
--------------------------------------------------
tot 33.10 55.81 3.03 91.94
total amount of memory used by VASP MPI-rank0 1508454. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7976. kBytes
fftplans : 324100. kBytes
grid : 807441. kBytes
one-center: 221. kBytes
wavefun : 338716. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 322.844
User time (sec): 317.208
System time (sec): 5.636
Elapsed time (sec): 322.881
Maximum memory used (kb): 2908048.
Average memory used (kb): N/A
Minor page faults: 256476
Major page faults: 0
Voluntary context switches: 3489